ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C27H30N2O3S — CID 29057867

IUPACethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(C)cc2C)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H30N2O3S/c1-4-32-27(31)25-22-12-13-29(16-20-8-6-5-7-9-20)17-23(22)33-26(25)28-24(30)15-21-11-10-18(2)14-19(21)3/h5-11,14H,4,12-13,15-17H2,1-3H3,(H,28,30)
InChIKeyLPYARISEPUVDMK-UHFFFAOYSA-N
MW462.62 g/mol
LogP5.28
Rot. Bonds7

About ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 29057867) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID29057867
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Nameethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(C)cc2C)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H30N2O3S/c1-4-32-27(31)25-22-12-13-29(16-20-8-6-5-7-9-20)17-23(22)33-26(25)28-24(30)15-21-11-10-18(2)14-19(21)3/h5-11,14H,4,12-13,15-17H2,1-3H3,(H,28,30)
InChIKeyLPYARISEPUVDMK-UHFFFAOYSA-N
XLogP5.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44992377
ethyl 6-benzyl-2-[(2-piperidin-1-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10388594
ethyl 6-benzyl-2-[(2-phenoxyacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2326953
ethyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806136
ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973199
methyl 6-benzyl-2-[[2-(4-ethoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30715418
ethyl 6-benzyl-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2429393
ethyl 6-benzyl-2-[(3,4-dichlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17079029
ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121023558
ethyl 6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806121
ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2342299
ethyl 6-ethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 17468013

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 29057867) is ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccc(C)cc2C)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LPYARISEPUVDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-4-32-27(31)25-22-12-13-29(16-20-8-6-5-7-9-20)17-23(22)33-26(25)28-24(30)15-21-11-10-18(2)14-19(21)3/h5-11,14H,4,12-13,15-17H2,1-3H3,(H,28,30).
What are the key properties of ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 462.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 29057867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).